Gaussian 09 GINC-KIMIK2033 CBGUSER 000140017 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 525.463383 0 1 AuxInfo=1/0/N:3,4,1,2,5,6,11,12,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.2,8.2,9.2,10.4,11.4,12.4/rA:12BrBrBrBrClClP4P4P4N2N2N2/rB:;;;;;s1s5;s2s6;s3s4;s7s8;s7s9;s8s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26575.inp" -scrdir="/scratch/" chk=000140017.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140017 1 2 3 4 5 6 7 8 9 10 11 12 79 79 79 79 35 35 31 31 31 14 14 14 78.9183361 78.9183361 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 30.9737634 30.9737634 14.0030740 14.0030740 14.0030740 3 3 3 3 3 3 1 1 1 2 2 2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 7 8 8 9 9 7 8 9 9 7 8 10 11 10 12 11 12 2.169 2.169 2.168 2.1677 2.0119 2.012 1.6056 1.6063 1.6056 1.6063 1.6046 1.6048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 1 1 1 5 5 10 2 2 2 6 6 10 3 3 3 4 4 11 7 7 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 12 5 10 11 10 11 11 6 10 12 10 12 12 4 11 12 11 12 12 8 9 9 108.5446 108.4984 108.5297 110.0523 109.1922 111.949 108.5429 108.5029 108.538 110.0426 109.196 111.9441 108.7223 108.5409 108.5353 110.8957 110.9057 109.1766 118.2422 117.1376 117.122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 1 5 11 1 5 10 2 6 12 2 6 10 3 4 12 3 4 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 10 10 12 12 12 11 11 11 12 12 12 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 -159.8543 81.5171 -40.1104 112.5676 -129.2786 -7.158 159.7262 -81.6501 39.9721 -112.311 129.5303 7.4225 168.5724 -72.0587 50.4322 -168.7252 71.9034 -50.5815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 61 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 16118 LenC2= 3594 LenP2D= 10600. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 4.38D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.02991 0.03334 0.06783 0.08917 0.08994 0.11084 0.11862 0.13548 0.14727 0.14738 0.14754 0.14946 0.15443 0.15920 0.20278 0.21014 0.21078 0.21213 0.21571 0.22252 0.24091 0.24996 0.33255 0.35996 0.47522 0.49741 0.50120 0.50273 0.51391 RFO step: Lambda=-9.46747010D-07. 1 2 3 0.00220035 0.00000333 0.00000000 0.00013906 0.00013903 0.00013903 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 4.46681 4.46670 4.48839 4.47470 4.21483 4.21495 3.22515 3.22618 3.22516 3.22625 3.23734 3.23735 1.75870 1.91264 1.89372 1.87283 1.89499 2.10015 1.75870 1.91270 1.89338 1.87281 1.89537 2.10010 1.77998 1.89720 1.89765 1.88365 1.88308 2.09618 2.09063 2.08786 2.08788 -2.15041 2.23780 0.06191 2.22247 -2.16391 0.00150 2.15112 -2.23708 -0.06071 -2.22455 2.16182 -0.00387 2.13304 -2.23252 -0.06640 -2.13165 2.23397 0.06758 -0.00006 -0.00006 0.00000 0.00006 -0.00011 -0.00010 0.00011 -0.00011 0.00011 -0.00011 -0.00032 -0.00032 -0.00003 -0.00007 0.00001 0.00001 -0.00005 0.00011 -0.00003 -0.00007 0.00001 0.00001 -0.00005 0.00011 -0.00012 0.00002 0.00002 -0.00001 -0.00002 0.00007 -0.00027 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00007 -0.00007 -0.00005 -0.00007 0.00007 0.00005 0.00036 0.00034 0.00056 0.00020 -0.00131 -0.00130 0.00032 -0.00051 0.00031 -0.00051 -0.00068 -0.00068 -0.00026 -0.00007 -0.00013 -0.00023 0.00032 0.00032 -0.00026 -0.00006 -0.00015 -0.00026 0.00034 0.00033 -0.00088 0.00018 0.00017 0.00036 0.00036 -0.00038 -0.00130 -0.00058 -0.00059 0.00017 0.00069 0.00018 0.00007 -0.00018 0.00004 -0.00014 -0.00068 -0.00017 -0.00013 0.00013 -0.00008 -0.00010 -0.00089 -0.00031 0.00011 0.00090 0.00033 -0.00033 -0.00034 0.00030 -0.00011 -0.00002 0.00000 0.00039 0.00025 0.00039 0.00026 -0.00010 -0.00009 0.00001 0.00026 -0.00031 -0.00030 0.00016 0.00016 0.00000 0.00025 -0.00033 -0.00029 0.00019 0.00017 -0.00019 0.00049 0.00050 -0.00041 -0.00044 0.00000 -0.00048 -0.00010 -0.00010 0.00239 0.00242 0.00234 0.00095 0.00089 0.00075 -0.00237 -0.00240 -0.00228 -0.00103 -0.00096 -0.00086 -0.00276 -0.00294 -0.00393 0.00281 0.00301 0.00399 0.00003 0.00000 0.00086 0.00008 -0.00133 -0.00130 0.00067 -0.00026 0.00066 -0.00026 -0.00073 -0.00073 -0.00028 0.00011 -0.00052 -0.00061 0.00042 0.00072 -0.00028 0.00012 -0.00055 -0.00064 0.00046 0.00073 -0.00108 0.00058 0.00058 -0.00017 -0.00019 0.00006 -0.00153 -0.00018 -0.00019 0.00254 0.00311 0.00253 0.00104 0.00068 0.00078 -0.00250 -0.00308 -0.00246 -0.00117 -0.00080 -0.00092 -0.00283 -0.00388 -0.00426 0.00289 0.00396 0.00433 4.46684 4.46670 4.48925 4.47478 4.21350 4.21366 3.22581 3.22592 3.22582 3.22600 3.23662 3.23662 1.75842 1.91274 1.89320 1.87222 1.89541 2.10087 1.75841 1.91281 1.89283 1.87218 1.89583 2.10083 1.77890 1.89778 1.89823 1.88347 1.88289 2.09624 2.08910 2.08768 2.08769 -2.14786 2.24091 0.06443 2.22352 -2.16323 0.00228 2.14862 -2.24016 -0.06317 -2.22573 2.16101 -0.00479 2.13021 -2.23640 -0.07066 -2.12875 2.23793 0.07191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000094 0.006440 0.002201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062092e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 7 8 8 9 9 7 8 9 9 7 8 10 11 10 12 11 12 2.3637 2.3637 2.3752 2.3679 2.2304 2.2305 1.7067 1.7072 1.7067 1.7073 1.7131 1.7131 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 1 1 1 5 5 10 2 2 2 6 6 10 3 3 3 4 4 11 7 7 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 12 5 10 11 10 11 11 6 10 12 10 12 12 4 11 12 11 12 12 8 9 9 100.7662 109.586 108.5023 107.3055 108.5751 120.3299 100.7658 109.5894 108.4826 107.3042 108.597 120.327 101.9852 108.7014 108.7275 107.9249 107.8927 120.1022 119.7842 119.6255 119.6265 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 5 11 1 5 10 2 6 12 2 6 10 3 4 12 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 10 10 10 12 12 12 11 11 11 12 12 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 -123.2092 128.2165 3.5469 127.3383 -123.9827 0.0859 123.2501 -128.1751 -3.4783 -127.4576 123.8629 -0.222 122.2143 -127.9139 -3.8045 -122.1344 127.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 525.463383 AuxInfo=1/0/N:3,4,1,2,5,6,11,12,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.2,8.2,9.2,10.4,11.4,12.4/rA:12BrBrBrBrClClP4P4P4N2N2N2/rB:;;;;;s1s5;s2s6;s3s4;s7s8;s7s9;s8s9;/rC:;;;;;;;;;;;; 0.000000 5.918709 0.000000 5.944808 5.942211 0.000000 4.261023 4.253648 3.523635 0.000000 3.395322 5.759086 5.711404 5.687892 0.000000 5.758992 3.395292 5.714868 5.687193 3.655940 0.000000 2.168987 4.584147 4.603147 3.746461 2.011940 3.758900 0.000000 4.584613 2.168957 4.603395 3.744549 3.757438 2.011979 2.756024 0.000000 4.205752 4.202933 2.167985 2.167698 4.252392 4.254630 2.739772 2.739672 0.000000 3.080939 3.081037 5.063034 3.577450 2.973378 2.973281 1.605572 1.605627 2.944606 0.000000 3.082052 4.997406 3.080168 3.123304 2.958519 4.282228 1.606281 3.129320 1.604639 2.661947 0.000000 4.998805 3.082189 3.080168 3.123593 4.277213 2.958629 3.128188 1.606291 1.604780 2.661923 2.615708 0.000000 0.1886859 0.1874149 0.1411226 -14.02206 -14.01628 -14.01624 -9.23604 -9.23602 -7.06125 -7.06124 -7.04778 -7.04776 -7.04749 -7.04747 -6.52826 -6.52825 -6.52216 -4.74465 -4.74464 -4.74357 -4.74356 -4.74244 -4.74243 -4.73839 -4.73745 -4.73661 -0.98783 -0.90289 -0.89750 -0.82826 -0.82475 -0.80937 -0.79776 -0.79607 -0.79219 -0.64611 -0.64223 -0.53721 -0.52829 -0.49535 -0.46590 -0.46496 -0.44680 -0.44560 -0.37291 -0.35752 -0.34013 -0.33924 -0.33036 -0.32709 -0.32283 -0.31610 -0.31314 -0.30899 -0.30258 -0.29916 -0.29666 -0.28418 -0.27700 -0.27556 -0.26128 -0.25241 -0.15736 -0.13632 -0.12411 -0.06832 -0.05966 -0.02149 -0.01836 -0.01302 0.01851 0.01950 0.02412 0.03965 0.04554 0.04698 0.05174 0.05317 0.05702 0.05994 0.07003 0.07244 0.07613 0.08021 0.08563 0.10657 0.27650 0.32444 0.34616 0.34967 0.36297 0.36331 0.39422 0.39679 0.40066 0.40595 0.41039 0.41951 0.42484 0.43212 0.43671 0.44279 0.45170 0.45761 0.46326 0.46570 0.46915 0.48292 0.48772 0.51356 0.51390 0.55449 0.55598 0.58337 0.59091 0.62044 0.62744 0.66230 0.67926 0.68266 0.71620 0.73793 0.75604 0.78126 0.82778 0.83864 0.88286 1.04012 1.18471 1.24108 4.47424 4.53124 4.55194 4.55566 4.57246 4.63423 4.64581 4.67675 4.68492 5.73304 5.78891 5.82389 5.83336 5.83834 5.89300 5.96362 5.99267 6.12830 6.21610 6.52550 6.59356 6.72677 8.58952 8.63862 31.42306 31.46798 31.48902 166.51803 166.62309 166.63130 217.45448 217.50886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75387 -100.75385 -76.54834 -76.54833 -76.54246 -14.02206 -14.01628 -14.01624 -9.23604 -9.23602 -7.06125 -7.06124 -7.04778 -7.04776 -7.04749 -7.04747 -6.52826 -6.52825 -6.52216 -4.74465 -4.74464 -4.74357 -4.74356 -4.74244 -4.74243 -4.73839 -4.73745 -4.73661 -0.98783 -0.90289 -0.89750 -0.82826 -0.82475 -0.80937 -0.79776 -0.79607 -0.79219 -0.64611 -0.64223 -0.53721 -0.52829 -0.49535 -0.46590 -0.46496 -0.44680 -0.44560 -0.37291 -0.35752 -0.34013 -0.33924 -0.33036 -0.32709 -0.32283 -0.31610 -0.31314 -0.30899 -0.30258 -0.29916 -0.29666 -0.28418 -0.27700 -0.27556 -0.26128 -0.25241 -0.15736 -0.13632 -0.12411 -0.06832 -0.05966 -0.02149 -0.01836 -0.01302 0.01851 0.01950 0.02412 0.03965 0.04554 0.04698 0.05174 0.05317 0.05702 0.05994 0.07003 0.07244 0.07613 0.08021 0.08563 0.10657 0.27650 0.32444 0.34616 0.34967 0.36297 0.36331 0.39422 0.39679 0.40066 0.40595 0.41039 0.41951 0.42484 0.43212 0.43671 0.44279 0.45170 0.45761 0.46326 0.46570 0.46915 0.48292 0.48772 0.51356 0.51390 0.55449 0.55598 0.58337 0.59091 0.62044 0.62744 0.66230 0.67926 0.68266 0.71620 0.73793 0.75604 0.78126 0.82778 0.83864 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88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.22608 0.75191 1.37401 1.16554 1.16575 0.50609 0.31822 0.32318 0.00965 0.00899 0.01118 1.22608 0.75192 1.37346 1.16583 1.16604 0.50612 0.31796 0.32337 0.00961 0.00903 0.01117 1.22699 0.75224 1.11636 1.37856 1.20261 0.27294 0.51319 0.36104 0.00628 0.00547 0.00907 1.22607 0.75407 1.32719 1.36490 1.01552 0.47614 0.50515 0.18576 0.00533 0.00871 0.00899 0.74389 1.22394 0.97487 1.01112 1.09533 0.91999 1.79422 1.80151 1.79230 0.22710 0.22683 0.22755 0.82429 0.91390 0.79627 0.77083 0.91339 0.75091 0.74389 1.22394 0.97487 1.01111 1.09535 0.91997 1.79426 1.80144 1.79234 0.22711 0.22683 0.22755 0.82468 0.91303 0.79673 0.77197 0.91160 0.75152 0.74220 1.22738 0.95281 1.02795 0.98908 0.54222 1.83321 1.83323 1.83048 0.16381 0.16400 0.16371 0.61002 0.60644 0.59308 0.35849 0.38981 0.47523 0.74220 1.22738 0.95282 1.02795 0.98909 0.54223 1.83321 1.83323 1.83048 0.16382 0.16398 0.16372 0.60990 0.60665 0.59300 0.36018 0.38808 0.47521 0.74221 1.22736 0.95318 1.02831 0.97854 0.62693 1.83300 1.83294 1.83028 0.16406 0.16529 0.16413 0.60251 0.59179 0.58770 0.41505 0.40528 0.51915 1.15950 0.83062 0.83200 0.94325 1.12738 0.88360 1.03319 0.42792 0.01804 0.38103 1.15950 0.83060 0.83110 0.94928 0.92708 1.05502 1.05986 0.11030 0.29738 0.39444 1.15950 0.83060 0.83114 0.94940 0.93073 1.05172 1.05933 0.11710 0.29113 0.39410 -0.5003 -0.0025 0.9316 1.0574 -139.8629 -142.1917 -142.5137 0.0076 -1.3319 -0.0067 1.6598 -0.6690 -0.9909 0.0076 -1.3319 -0.0067 -3.4237 0.5729 -23.3398 21.3366 -0.4562 -24.6214 -0.4317 -0.0487 13.8156 -0.4089 -2662.2287 -2589.8913 -1386.2715 1.2628 50.8056 -1.2268 0.0726 0.6257 -0.0548 -915.0955 -658.6900 -641.3347 0.3055 7.5923 -0.0837 0 0 0 0 0 0 0 0 0 0 0 0 525.463383 AuxInfo=1/0/N:3,4,1,2,5,6,11,12,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.2,8.2,9.2,10.4,11.4,12.4/rA:12BrBrBrBrClClP4P4P4N2N2N2/rB:;;;;;s1s5;s2s6;s3s4;s7s8;s7s9;s8s9;/rC:;;;;;;;;;;;; 0.000000 5.548189 0.000000 6.663797 6.663845 0.000000 5.614645 5.616245 3.685669 0.000000 3.539992 6.527857 5.428272 6.530036 0.000000 6.527794 3.539985 5.426552 6.529841 5.421767 0.000000 2.363734 4.687432 4.672974 4.709986 2.230392 4.580690 0.000000 4.686997 2.363675 4.672676 4.710231 4.581051 2.230458 2.952834 0.000000 4.712651 4.713441 2.375155 2.367907 4.567761 4.567059 2.956508 2.956556 0.000000 3.347329 3.347354 5.197591 5.286670 3.186225 3.186263 1.706674 1.706683 3.415941 0.000000 3.326119 5.247886 3.344469 3.322463 3.211725 5.138747 1.707223 3.417783 1.713129 2.961423 0.000000 5.246468 3.325700 3.344995 3.321809 5.139912 3.212238 3.417686 1.707259 1.713130 2.961420 2.968753 0.000000 0.1656746 0.1410849 0.1153210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 16118 LenC2= 3537 LenP2D= 10151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 9.09D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -2160.20536344751 -2159.21322175527 0.992141692238 -2160.37165625916 -1.158434503889 -2160.78651518465 -0.414858925489 -2160.81496904424 -0.028453859592 -2160.81955954249 -0.004590498247 -2160.82261831823 -0.003058775749 -2160.82272432201 -0.000106003772 -2160.82275261529 -0.000028293283 -2160.82275852233 -0.000005907044 -2160.82275973485 -0.000001212514 -2160.82275979008 -0.000000055233 -2160.82275979392 -0.000000003839 -2160.82275979490 -0.000000000979 -2160.82275979499 -0.000000000095 -2160.82275979500 -0.000000000004 -2160.82275979 16 2.121300753982e+03 -7.663217500969e+03 2.101342107239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884425. IVT= 101230 IEndB= 101230 NGot= 939524096 MDV= 847885652 LenX= 847885652 LenY= 847858315 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.96820326e-01 -9.64221471e-04 3.66527475e-01 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 17 17 15 15 15 7 7 7 0.007079655 -0.038897222 0.035457175 0.006253651 0.039074641 0.035501879 -0.038400169 -0.000382532 -0.025965280 -0.026295036 -0.000152593 0.060768599 0.046370698 -0.022861539 -0.051507771 0.045949364 0.023774204 -0.051383686 -0.007105334 -0.017285603 0.019565222 -0.007340681 0.017065436 0.019405153 -0.021987533 -0.000217642 -0.028171067 0.038453426 0.000417827 0.046863745 -0.021022375 -0.052033718 -0.030143720 -0.021955667 0.051498742 -0.030390249 0.060768599 0.032207814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2160.93971456248 -2160.93981438942 -0.000099826942 -2160.93977339553 0.000040993891 -2160.93982413516 -0.000050739630 -2160.93982578776 -0.000001652603 -2160.93982658403 -0.000000796271 -2160.93982663006 -0.000000046030 -2160.93982663048 -0.000000000421 -2160.93982663055 -0.000000000073 -2160.93982663056 -0.000000000004 -2160.93982663060 -0.000000000041 -2160.93982663 11 2.118885915009e+03 -7.418520740492e+03 1.980674188406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884425. IVT= 101230 IEndB= 101230 NGot= 939524096 MDV= 847885652 LenX= 847885652 LenY= 847858315 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.747645 -100.747622 -76.560690 -76.560689 -76.557155 -14.070007 -14.070001 -14.069694 -9.225521 -9.225498 -7.052063 -7.052038 -7.037491 -7.037469 -7.037362 -7.037341 -6.530894 -6.530888 -6.527453 -4.747291 -4.747281 -4.747056 -4.747052 -4.746620 -4.746611 -4.743802 -4.743645 -4.743169 -0.933145 -0.865651 -0.863952 -0.795175 -0.792621 -0.784386 -0.775512 -0.775293 -0.771320 -0.651659 -0.649889 -0.528223 -0.515263 -0.463950 -0.439339 -0.437174 -0.429169 -0.426691 -0.406481 -0.325021 -0.323640 -0.321214 -0.317955 -0.314283 -0.311866 -0.311707 -0.310108 -0.306117 -0.300212 -0.297716 -0.295642 -0.294120 -0.294049 -0.288249 -0.278785 -0.278625 -0.220743 -0.185873 -0.182460 -0.131935 -0.127078 -0.074823 -0.073009 -0.068334 -0.044888 0.008038 0.011264 0.014777 0.029714 0.032590 0.038674 0.043275 0.043703 0.050925 0.051981 0.062152 0.065465 0.069381 0.073616 0.082625 0.262034 0.295450 0.346143 0.358687 0.360005 0.368768 0.373029 0.386508 0.388251 0.394646 0.395422 0.400357 0.418832 0.421473 0.425917 0.429333 0.436294 0.445005 0.448706 0.454465 0.456461 0.489905 0.498161 0.502993 0.526563 0.535011 0.564989 0.565522 0.590698 0.626235 0.631386 0.652486 0.657831 0.673831 0.683403 0.703051 0.726687 0.753787 0.779525 0.788511 0.797472 1.005289 1.015130 1.202454 4.474692 4.516641 4.522255 4.540034 4.542873 4.596195 4.614848 4.617524 4.632964 5.349304 5.469650 5.530596 5.663709 5.833590 5.839680 5.841763 5.843911 5.866105 5.874386 6.224909 6.328618 6.438142 8.537512 8.554103 31.342995 31.344111 31.417492 166.439691 166.498077 166.512585 217.396205 217.417319 137.017080 137.017080 106.133034 106.133089 106.132998 22.045659 22.046631 22.045991 21.399156 21.399153 20.479057 20.479058 20.499126 20.499125 20.499169 20.499167 15.608179 15.608130 15.608005 14.673754 14.674239 14.673309 14.673561 14.677392 14.677852 14.673074 14.673537 14.677991 1.907362 2.075690 2.004067 2.377322 2.208135 1.166461 1.144446 1.338581 0.558734 2.100172 2.333887 1.892275 1.958906 1.409720 1.811860 1.538181 1.611550 1.280913 1.945878 2.001204 1.798486 1.879089 2.059491 1.042717 1.129299 0.961076 0.874379 1.156505 0.865728 1.212204 1.434749 1.429769 1.649689 1.178008 1.452619 1.430208 2.179110 2.258359 2.496934 2.015421 2.421122 2.307581 2.295420 2.353189 1.886967 2.319792 2.322824 0.254166 0.220114 0.247803 0.231449 0.252752 0.291489 0.244069 0.353773 0.331613 0.247061 0.366073 0.266687 1.781157 2.503279 1.979006 1.868379 1.850429 2.248692 1.524591 1.627457 1.839484 1.682892 1.798322 2.832702 1.659779 1.228700 1.519554 1.611530 1.714361 1.222248 1.890606 1.886412 1.908099 1.775741 1.545082 2.121754 2.196778 2.517729 2.229807 2.270436 2.502876 2.076007 2.706690 2.371322 2.543603 3.094605 2.628139 2.890211 2.963130 2.653322 2.746334 3.031449 2.843997 3.309292 3.928405 3.897989 4.128111 11.428489 11.052155 11.127297 11.094575 11.405991 11.504423 11.502963 11.507106 11.010924 5.946364 8.519597 9.500668 5.739728 16.506718 16.454853 16.525093 16.366528 15.994789 16.278148 21.527582 20.504818 18.619729 34.694290 34.724925 80.074950 80.074728 80.074237 431.323531 431.389191 431.400964 561.624832 561.648046 2.118885915009D+03 PT1584.400S 2017-07-15T03:21:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br Br Cl Cl P P P N N N 0.139401 0.139409 0.155252 0.122189 -0.008235 -0.008186 0.496852 0.496885 0.332279 -0.636537 -0.614554 -0.614754 0.00000 -14.07001 -14.07000 -14.06969 -9.22552 -9.22550 -7.05206 -7.05204 -7.03749 -7.03747 -7.03736 -7.03734 -6.53089 -6.53089 -6.52745 -4.74729 -4.74728 -4.74706 -4.74705 -4.74662 -4.74661 -4.74380 -4.74364 -4.74317 -0.93314 -0.86565 -0.86395 -0.79518 -0.79262 -0.78439 -0.77551 -0.77529 -0.77132 -0.65166 -0.64989 -0.52822 -0.51526 -0.46395 -0.43934 -0.43717 -0.42917 -0.42669 -0.40648 -0.32502 -0.32364 -0.32121 -0.31795 -0.31428 -0.31187 -0.31171 -0.31011 -0.30612 -0.30021 -0.29772 -0.29564 -0.29412 -0.29405 -0.28825 -0.27878 -0.27863 -0.22074 -0.18587 -0.18246 -0.13194 -0.12708 -0.07482 -0.07301 -0.06833 -0.04489 0.00804 0.01126 0.01478 0.02971 0.03259 0.03867 0.04327 0.04370 0.05092 0.05198 0.06215 0.06546 0.06938 0.07362 0.08263 0.26203 0.29545 0.34614 0.35869 0.36000 0.36877 0.37303 0.38651 0.38825 0.39465 0.39542 0.40036 0.41883 0.42147 0.42592 0.42933 0.43629 0.44501 0.44871 0.45447 0.45646 0.48991 0.49816 0.50299 0.52656 0.53501 0.56499 0.56552 0.59070 0.62623 0.63139 0.65249 0.65783 0.67383 0.68340 0.70305 0.72669 0.75379 0.77953 0.78851 0.79747 1.00529 1.01513 1.20245 4.47469 4.51664 4.52225 4.54003 4.54287 4.59619 4.61485 4.61752 4.63296 5.34930 5.46965 5.53060 5.66371 5.83359 5.83968 5.84176 5.84391 5.86611 5.87439 6.22491 6.32862 6.43814 8.53751 8.55410 31.34299 31.34411 31.41749 166.43969 166.49808 166.51259 217.39620 217.41732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74765 -100.74762 -76.56069 -76.56069 -76.55715 -14.07001 -14.07000 -14.06969 -9.22552 -9.22550 -7.05206 -7.05204 -7.03749 -7.03747 -7.03736 -7.03734 -6.53089 -6.53089 -6.52745 -4.74729 -4.74728 -4.74706 -4.74705 -4.74662 -4.74661 -4.74380 -4.74364 -4.74317 -0.93314 -0.86565 -0.86395 -0.79518 -0.79262 -0.78439 -0.77551 -0.77529 -0.77132 -0.65166 -0.64989 -0.52822 -0.51526 -0.46395 -0.43934 -0.43717 -0.42917 -0.42669 -0.40648 -0.32502 -0.32364 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-0.07011 -0.01806 0.17596 -0.13310 -0.16083 -0.37164 0.16064 0.52411 -0.35466 0.15395 0.23619 -0.01737 -0.07764 0.06298 -0.00722 0.15116 0.19951 -0.24909 -0.02986 0.18097 0.00380 0.49446 -0.15190 0.34099 -0.15152 -0.37145 -0.29479 -0.81258 -0.26005 0.49556 0.46367 0.37570 0.00236 -0.08185 -0.24449 -0.16706 0.59039 -0.03415 0.03605 0.02466 -0.12741 -0.03715 -0.00172 -0.07235 -0.10148 -0.00361 0.00371 0.00891 0.01151 0.05674 -0.08613 -0.00864 -0.09401 -0.03082 -0.02943 -0.00377 0.00224 0.04628 0.02432 0.01319 0.05634 0.04048 0.00310 -0.02563 -0.00126 -0.00248 0.00104 0.00092 -0.00214 0.00267 -0.00062 -0.00554 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.22715 0.75441 1.33929 1.24113 1.05526 0.51890 0.44846 0.30750 0.01289 0.01093 0.01045 1.22716 0.75440 1.34143 1.23854 1.05571 0.52035 0.44660 0.30781 0.01291 0.01089 0.01046 1.22743 0.75684 1.25089 1.36449 1.01696 0.46141 0.53853 0.28920 0.01232 0.01286 0.00790 1.22748 0.75608 1.14167 1.36677 1.12383 0.37567 0.53985 0.37000 0.00586 0.01041 0.00811 0.74391 1.22391 0.97521 1.01164 1.10070 0.92013 1.79912 1.79623 1.79005 0.22780 0.22816 0.22909 0.87389 0.83495 0.74993 0.91520 0.87049 0.76870 0.74391 1.22391 0.97521 1.01164 1.10069 0.92015 1.79929 1.79609 1.79003 0.22779 0.22818 0.22910 0.87611 0.83302 0.74962 0.91786 0.86825 0.76837 0.74232 1.22721 0.95524 1.02743 0.99956 0.61220 1.82940 1.82974 1.82869 0.16581 0.16568 0.16563 0.55208 0.55110 0.54094 0.31965 0.36802 0.51830 0.74232 1.22721 0.95524 1.02743 0.99955 0.61223 1.82939 1.82975 1.82868 0.16582 0.16567 0.16564 0.55213 0.55104 0.54091 0.31802 0.36968 0.51833 0.74233 1.22719 0.95557 1.02742 0.98866 0.66801 1.82997 1.82889 1.82868 0.16595 0.16607 0.16605 0.54973 0.54805 0.53832 0.42331 0.29905 0.56471 1.16003 0.83019 0.87349 0.99575 0.98550 0.82231 1.04328 0.38362 0.08525 0.43733 1.16006 0.83018 0.87469 0.99790 0.86157 0.94322 1.03932 0.16275 0.30850 0.43770 1.16006 0.83018 0.87469 0.99791 0.86415 0.94060 1.03932 0.16759 0.30365 0.43772 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br Br Cl Cl P P P N N N 0.073620 0.073739 0.061180 0.074262 -0.059105 -0.059191 0.601005 0.600950 0.482043 -0.616771 -0.615870 -0.615864 0.00000 -2.42783239e-01 -1.94281698e-03 4.27081755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6171 -0.0049 1.0855 1.2487 -147.1096 -149.5882 -139.8037 0.0267 1.8831 0.0197 -1.6091 -4.0877 5.6968 0.0267 1.8831 0.0197 -3.3771 0.7249 -15.5089 25.0202 -0.5047 -3.2696 3.9517 0.0302 7.8711 -0.0842 -3302.6655 -3200.5311 -1768.4546 -0.1782 -159.8460 -0.8676 -0.2166 -106.6337 -0.7389 -1096.7521 -792.4496 -781.0541 -0.9317 -22.9843 -0.1266 0 -2160.9398266 5.204E-9 1.354E-4 -1.1963145,-3.0391069,4.2354213,0.0198791,1.4000043,0.0146767 C01 [X(Br4Cl2N3P3)] -0.2427832 -0.0019428 0.4270818 @ 0.000001329 0.000036272 -0.000050711 -0.000000234 -0.000036398 -0.000052796 -0.000049265 -0.000001162 0.000028607 -0.000080085 -0.000000009 -0.000006545 -0.000043913 0.000039901 0.000092743 -0.000040344 -0.000036317 0.000088921 -0.000238479 -0.000057730 -0.000059576 -0.000244548 0.000048098 -0.000061011 0.000516983 0.000003120 -0.000059289 0.000342864 0.000005137 0.000039980 -0.000082942 0.000206657 0.000015218 -0.000081367 -0.000207569 0.000024458 525.463383 AuxInfo=1/0/N:3,4,1,2,5,6,11,12,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.2,8.2,9.2,10.4,11.4,12.4/rA:12BrBrBrBrClClP4P4P4N2N2N2/rB:;;;;;s1s5;s2s6;s3s4;s7s8;s7s9;s8s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000140017 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(Br4Cl2N3P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 525.463383 0 1 AuxInfo=1/0/N:3,4,1,2,5,6,11,12,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.2,8.2,9.2,10.4,11.4,12.4/rA:12BrBrBrBrClClP4P4P4N2N2N2/rB:;;;;;s1s5;s2s6;s3s4;s7s8;s7s9;s8s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1961.inp" -scrdir="/scratch/" chk=000140017-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140017 1 2 3 4 5 6 7 8 9 10 11 12 79 79 79 79 35 35 31 31 31 14 14 14 78.9183361 78.9183361 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 30.9737634 30.9737634 14.0030740 14.0030740 14.0030740 3 3 3 3 3 3 1 1 1 2 2 2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000622 0.000203 0.113294 0.049938 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.646306e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.0207751358 164 328 164 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 525.463383 AuxInfo=1/0/N:3,4,1,2,5,6,11,12,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.2,8.2,9.2,10.4,11.4,12.4/rA:12BrBrBrBrClClP4P4P4N2N2N2/rB:;;;;;s1s5;s2s6;s3s4;s7s8;s7s9;s8s9;/rC:;;;;;;;;;;;; 0.000000 5.548190 0.000000 6.663798 6.663846 0.000000 5.614645 5.616245 3.685669 0.000000 3.539992 6.527857 5.428272 6.530037 0.000000 6.527795 3.539986 5.426553 6.529842 5.421767 0.000000 2.363733 4.687432 4.672974 4.709986 2.230393 4.580691 0.000000 4.686997 2.363675 4.672675 4.710231 4.581051 2.230459 2.952834 0.000000 4.712650 4.713441 2.375155 2.367907 4.567761 4.567059 2.956507 2.956556 0.000000 3.347329 3.347354 5.197591 5.286670 3.186225 3.186264 1.706674 1.706683 3.415941 0.000000 3.326118 5.247886 3.344470 3.322463 3.211726 5.138748 1.707223 3.417782 1.713128 2.961422 0.000000 5.246468 3.325700 3.344996 3.321809 5.139912 3.212238 3.417685 1.707259 1.713130 2.961420 2.968753 0.000000 Br4Cl2N3P3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 525.463383 AuxInfo=1/0/N:3,4,1,2,5,6,11,12,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.2,8.2,9.2,10.4,11.4,12.4/rA:12BrBrBrBrClClP4P4P4N2N2N2/rB:;;;;;s1s5;s2s6;s3s4;s7s8;s7s9;s8s9;/rC:;;;;;;;;;;;; 0.1656746 0.1410849 0.1153210 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 16118 LenC2= 3537 LenP2D= 10151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 9.09D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -2160.34479098797 -2160.39115304391 -0.046362055939 -2159.67609348657 0.715059557336 -2160.51311691079 -0.837023424218 -2160.86106108903 -0.347944178238 -2160.92094844349 -0.059887354462 -2160.93194617183 -0.010997728336 -2160.93809508044 -0.006148908609 -2160.93950128645 -0.001406206013 -2160.93971919865 -0.000217912206 -2160.93974993436 -0.000030735706 -2160.93975945832 -0.000009523961 -2160.93976028795 -0.000000829628 -2160.93976030617 -0.000000018215 -2160.93976031015 -0.000000003986 -2160.93976031042 -0.000000000266 -2160.93976031050 -0.000000000078 -2160.93976031049 0.000000000010 -2160.93976031 18 2.118886223509e+03 -7.418521340778e+03 1.980674581823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884677. IVT= 101482 IEndB= 101482 NGot= 402653184 MDV= 311014488 LenX= 311014488 LenY= 310987151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93787382. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.64D-14 2.56D-09 XBig12= 1.19D+03 1.62D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.64D-14 2.56D-09 XBig12= 2.95D+02 2.77D+00. 36 vectors produced by pass 2 Test12= 1.64D-14 2.56D-09 XBig12= 5.08D+00 3.85D-01. 36 vectors produced by pass 3 Test12= 1.64D-14 2.56D-09 XBig12= 2.48D-02 2.53D-02. 36 vectors produced by pass 4 Test12= 1.64D-14 2.56D-09 XBig12= 2.35D-05 9.01D-04. 29 vectors produced by pass 5 Test12= 1.64D-14 2.56D-09 XBig12= 1.58D-08 2.70D-05. 3 vectors produced by pass 6 Test12= 1.64D-14 2.56D-09 XBig12= 1.25D-12 2.06D-07. 2 vectors produced by pass 7 Test12= 1.64D-14 2.56D-09 XBig12= 3.93D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 214 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.860 0.006 210.180 -13.625 -0.022 221.729 502.002 0.013 457.256 -71.135 -0.068 655.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517S 2017-07-15T03:24:32.000+02:00 -100.74764 -100.74762 -76.56069 -76.56069 -76.55713 -14.06999 -14.06999 -14.06970 -9.22552 -9.22549 -7.05206 -7.05203 -7.03749 -7.03746 -7.03736 -7.03734 -6.53089 -6.53089 -6.52744 -4.74729 -4.74728 -4.74706 -4.74705 -4.74662 -4.74661 -4.74379 -4.74363 -4.74315 -0.93315 -0.86565 -0.86395 -0.79517 -0.79262 -0.78439 -0.77551 -0.77529 -0.77132 -0.65166 -0.64989 -0.52822 -0.51526 -0.46394 -0.43934 -0.43717 -0.42917 -0.42669 -0.40646 -0.32502 -0.32364 -0.32121 -0.31795 -0.31428 -0.31186 -0.31171 -0.31010 -0.30611 -0.30021 -0.29772 -0.29564 -0.29412 -0.29404 -0.28825 -0.27878 -0.27862 -0.22074 -0.18587 -0.18246 -0.13194 -0.12708 -0.07482 -0.07302 -0.06832 -0.04478 0.00803 0.01127 0.01476 0.02969 0.03260 0.03868 0.04327 0.04370 0.05095 0.05199 0.06215 0.06544 0.06939 0.07362 0.08262 0.26213 0.29560 0.34613 0.35875 0.35997 0.36876 0.37302 0.38651 0.38825 0.39465 0.39542 0.40034 0.41882 0.42147 0.42589 0.42933 0.43626 0.44501 0.44867 0.45442 0.45647 0.48990 0.49810 0.50297 0.52660 0.53500 0.56497 0.56548 0.59072 0.62625 0.63138 0.65250 0.65783 0.67386 0.68340 0.70307 0.72670 0.75379 0.77953 0.78850 0.79748 1.00528 1.01512 1.20251 4.47472 4.51666 4.52227 4.54002 4.54287 4.59618 4.61482 4.61754 4.63301 5.34931 5.46964 5.53060 5.66372 5.83359 5.83967 5.84176 5.84391 5.86610 5.87439 6.22490 6.32859 6.43815 8.53751 8.55410 31.34301 31.34411 31.41750 166.43969 166.49808 166.51260 217.39621 217.41732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br Br Cl Cl P P P N N N 0.073632 0.073746 0.061144 0.074228 -0.059061 -0.059150 0.600905 0.600903 0.482547 -0.616796 -0.616042 -0.616055 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br Br Cl Cl P P P N N N 0.073632 0.073746 0.061144 0.074228 -0.059061 -0.059150 0.600905 0.600903 0.482547 -0.616796 -0.616042 -0.616055 0.00000 -8.57575514e-02 -9.73712627e-05 -4.83632106e-01 2.29859725e+02 6.26926806e-03 2.10179925e+02 -1.36246545e+01 -2.17130248e-02 2.21728745e+02 -6.9393 -6.8317 0.0005 0.0011 0.0012 1.5586 6.2505 8.1963 19.6014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.5473 8.0825 19.6005 59.8735 76.9262 81.5422 98.1078 104.9247 105.4947 122.5654 132.2583 139.1730 151.4918 174.5331 184.5332 203.3254 218.2915 219.7675 347.3851 356.1948 375.3689 409.4405 419.2763 437.5679 582.4372 584.4231 636.3793 849.4655 959.3912 966.2881 37.4650 43.8492 41.0031 54.6641 58.0499 43.2788 39.4138 29.2101 22.2292 36.6483 31.4232 24.7894 26.5647 32.5803 23.2073 25.8049 24.5978 25.5945 21.6028 22.4885 31.2865 29.9043 14.3872 27.9792 24.6354 24.3874 30.4259 16.0290 15.5763 15.5445 0.0003 0.0017 0.0093 0.1155 0.2024 0.1695 0.2235 0.1895 0.1458 0.3244 0.3239 0.2829 0.3592 0.5847 0.4656 0.6285 0.6906 0.7283 1.5360 1.6811 2.5973 2.9537 1.4901 3.1563 4.9239 4.9076 7.2598 6.8147 8.4471 8.5515 0.0848 0.0342 0.5897 0.0079 0.0384 0.0475 0.1924 0.0034 0.0382 1.5934 2.5710 0.5368 0.6205 2.0209 5.3338 0.0008 0.8204 0.2793 198.4893 176.3808 27.1550 22.5317 8.0419 255.2087 13.6046 12.1206 0.5625 2.0203 942.3022 879.2408 35 35 35 35 17 17 15 15 15 7 7 7 0.21 -0.19 0.03 0.20 0.19 0.02 0.17 0.00 0.13 -0.28 0.00 0.02 -0.27 0.16 -0.09 -0.26 -0.16 -0.10 -0.05 0.00 -0.01 -0.05 0.00 -0.01 -0.01 0.00 -0.15 -0.19 0.00 0.43 0.04 0.00 -0.36 0.03 0.00 -0.35 0.17 0.10 0.19 -0.17 0.09 -0.19 0.00 0.31 0.00 0.00 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